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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_542_bgbmin.cif
# energy = 1.325770
#FD = 31.48 T-atoms/1000 Angstroms^3

_cell_length_a           5.7806
_cell_length_b           5.7806
_cell_length_c           5.7806
_cell_angle_alpha        95.2186
_cell_angle_beta         95.2186
_cell_angle_gamma        95.2186
_symmetry_space_group_name_H-M  'R 3 2'
_symmetry_Int_Tables_number 155
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.71390 0.80870 0.05330
O O_11_1 0.39881 0.19315 0.09180
O O_11_2 0.50000 0.77059 0.22941
O O_11_3 0.83573 0.16427 0.00000

_iza_sc_Energy_eV_TO2 = 1.325770

_iza_sc_FrameworkDensity = 31.478773

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 56 81 121 158 210 259 323 384 460 533 621

loop_
_iza_sc_VertexSymbols
3.10_{4}.4.10_{6}.4.10_{6}

#MMJT_TO_anneal_parms 10 5.780632836 1.661877840 0.713901325 0.808698451 0.053300061 0.398812091 0.193154238 0.091795091 0.229414062 0.164274769 1.325769552
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 16 0
# 0 62 0
# 0 66 0

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155-2_1_542 Dupes Run TOTOPOL

CIF file